REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ipb_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.002 174.990 0.019 0.000 1.270 10 C CA 0.000 59.027 59.018 0.015 0.000 1.963 10 C CB 0.000 27.758 27.740 0.030 0.000 2.134 11 P HA 0.203 nan 4.420 nan 0.000 0.240 11 P C -0.188 177.064 177.300 -0.080 0.000 1.190 11 P CA 0.405 63.529 63.100 0.041 0.000 0.781 11 P CB 0.327 32.099 31.700 0.120 0.000 0.931 12 L N -0.176 120.921 121.223 -0.209 0.000 2.528 12 L HA 0.490 4.831 4.340 0.000 0.000 0.267 12 L C -1.270 175.510 176.870 -0.150 0.000 0.961 12 L CA -0.655 54.023 54.840 -0.269 0.000 0.866 12 L CB 1.642 43.314 42.059 -0.646 0.000 1.248 12 L HN -0.259 nan 8.230 nan 0.000 0.404 13 M N 4.303 123.843 119.600 -0.101 0.000 2.602 13 M HA 0.778 5.258 4.480 0.000 0.000 0.312 13 M C -1.174 175.043 176.300 -0.139 0.000 1.181 13 M CA -0.916 54.306 55.300 -0.130 0.000 0.910 13 M CB 2.543 35.088 32.600 -0.093 0.000 1.723 13 M HN 0.258 nan 8.290 nan 0.000 0.459 14 V N 1.419 121.220 119.914 -0.188 0.000 2.656 14 V HA 0.601 4.721 4.120 0.000 0.000 0.307 14 V C -0.896 175.090 176.094 -0.180 0.000 1.051 14 V CA -0.792 61.415 62.300 -0.155 0.000 0.893 14 V CB 2.170 33.915 31.823 -0.129 0.000 0.999 14 V HN 0.766 nan 8.190 nan 0.000 0.426 15 K N 3.087 123.406 120.400 -0.135 0.000 2.507 15 K HA 0.795 5.115 4.320 0.000 0.000 0.251 15 K C -1.919 174.615 176.600 -0.110 0.000 0.943 15 K CA -0.426 55.785 56.287 -0.125 0.000 0.794 15 K CB 2.178 34.621 32.500 -0.094 0.000 1.188 15 K HN 0.492 nan 8.250 nan 0.000 0.428 16 V N 5.367 125.202 119.914 -0.130 0.000 2.656 16 V HA 0.539 4.659 4.120 0.000 0.000 0.307 16 V C -0.588 175.420 176.094 -0.143 0.000 1.051 16 V CA -0.906 61.303 62.300 -0.151 0.000 0.893 16 V CB 1.584 33.270 31.823 -0.228 0.000 0.999 16 V HN 0.684 nan 8.190 nan 0.000 0.426 17 L N 2.777 123.936 121.223 -0.107 0.000 2.341 17 L HA 0.657 4.998 4.340 0.000 0.000 0.267 17 L C -0.896 175.946 176.870 -0.046 0.000 1.009 17 L CA -0.596 54.208 54.840 -0.061 0.000 0.819 17 L CB 2.305 44.360 42.059 -0.007 0.000 1.323 17 L HN 0.573 nan 8.230 nan 0.000 0.425 18 D N 1.067 121.472 120.400 0.008 0.000 2.392 18 D HA 0.375 5.015 4.640 0.000 0.000 0.228 18 D C 0.459 176.883 176.300 0.207 0.000 1.074 18 D CA -0.355 53.721 54.000 0.126 0.000 0.838 18 D CB 2.219 43.116 40.800 0.161 0.000 1.067 18 D HN 0.602 nan 8.370 nan 0.000 0.511 19 A N 3.313 126.296 122.820 0.272 0.000 2.119 19 A HA -0.009 4.311 4.320 0.000 0.000 0.217 19 A C 1.919 179.625 177.584 0.203 0.000 1.153 19 A CA 0.694 52.856 52.037 0.208 0.000 0.692 19 A CB 0.063 19.176 19.000 0.188 0.000 0.799 19 A HN 0.487 nan 8.150 nan 0.000 0.458 20 V N -0.553 119.541 119.914 0.299 0.000 2.446 20 V HA -0.083 4.037 4.120 0.000 0.000 0.244 20 V C 2.382 178.592 176.094 0.193 0.000 1.039 20 V CA 1.698 64.138 62.300 0.234 0.000 1.045 20 V CB -0.548 31.450 31.823 0.291 0.000 0.681 20 V HN 0.499 nan 8.190 nan 0.000 0.459 21 R N -0.106 120.528 120.500 0.224 0.000 2.290 21 R HA 0.241 4.582 4.340 0.000 0.000 0.197 21 R C 1.389 177.757 176.300 0.113 0.000 0.913 21 R CA 0.624 56.818 56.100 0.157 0.000 1.040 21 R CB 0.286 30.686 30.300 0.168 0.000 0.992 21 R HN 0.552 nan 8.270 nan 0.000 0.500 22 G N 2.245 111.113 108.800 0.114 0.000 2.314 22 G HA2 -0.285 3.675 3.960 0.000 0.000 0.292 22 G HA3 -0.285 3.675 3.960 0.000 0.000 0.292 22 G C -0.162 174.778 174.900 0.066 0.000 1.059 22 G CA 0.684 45.833 45.100 0.081 0.000 0.982 22 G HN 0.441 nan 8.290 nan 0.000 0.505 23 S N -1.462 114.281 115.700 0.072 0.000 2.618 23 S HA 0.887 5.357 4.470 0.000 0.000 0.277 23 S C -2.993 171.625 174.600 0.029 0.000 1.138 23 S CA -1.542 56.690 58.200 0.053 0.000 0.844 23 S CB 3.095 66.335 63.200 0.066 0.000 1.127 23 S HN 0.109 nan 8.310 nan 0.000 0.474 24 P HA 0.323 nan 4.420 nan 0.000 0.267 24 P C -0.938 176.337 177.300 -0.042 0.000 1.200 24 P CA -0.112 62.972 63.100 -0.027 0.000 0.772 24 P CB 0.190 31.877 31.700 -0.023 0.000 0.855 25 A N 4.156 126.885 122.820 -0.151 0.000 2.316 25 A HA 0.432 4.752 4.320 0.000 0.000 0.311 25 A C 0.120 177.583 177.584 -0.202 0.000 1.339 25 A CA -0.524 51.314 52.037 -0.331 0.000 0.960 25 A CB -0.737 17.791 19.000 -0.787 0.000 1.152 25 A HN 0.451 nan 8.150 nan 0.000 0.547 26 I N 2.021 122.593 120.570 0.002 0.000 2.428 26 I HA 0.231 4.402 4.170 0.000 0.000 0.296 26 I C 0.499 176.643 176.117 0.044 0.000 0.985 26 I CA -0.587 60.721 61.300 0.012 0.000 1.260 26 I CB 1.003 39.026 38.000 0.038 0.000 1.389 26 I HN 0.737 nan 8.210 nan 0.000 0.484 27 N N 2.485 121.183 118.700 -0.003 0.000 2.776 27 N HA -0.135 4.605 4.740 0.000 0.000 0.250 27 N C -0.839 174.677 175.510 0.011 0.000 1.112 27 N CA 0.346 53.399 53.050 0.006 0.000 0.733 27 N CB -0.723 37.778 38.487 0.024 0.000 1.097 27 N HN 0.273 nan 8.380 nan 0.000 0.558 28 V N 0.741 120.627 119.914 -0.046 0.000 2.432 28 V HA 0.585 4.705 4.120 0.000 0.000 0.275 28 V C 1.017 177.065 176.094 -0.077 0.000 1.043 28 V CA -0.584 61.668 62.300 -0.081 0.000 0.925 28 V CB 1.486 33.167 31.823 -0.236 0.000 0.985 28 V HN 0.343 nan 8.190 nan 0.000 0.466 29 A N 5.383 128.181 122.820 -0.037 0.000 2.409 29 A HA 0.631 4.951 4.320 0.000 0.000 0.262 29 A C -0.379 177.174 177.584 -0.052 0.000 1.113 29 A CA -0.202 51.807 52.037 -0.046 0.000 0.790 29 A CB 0.411 19.436 19.000 0.041 0.000 1.046 29 A HN 0.716 nan 8.150 nan 0.000 0.496 30 V N 4.719 124.542 119.914 -0.152 0.000 2.531 30 V HA 0.375 4.495 4.120 0.000 0.000 0.301 30 V C -0.526 175.413 176.094 -0.258 0.000 1.034 30 V CA -0.582 61.645 62.300 -0.122 0.000 0.865 30 V CB 1.551 33.299 31.823 -0.125 0.000 0.995 30 V HN 0.956 nan 8.190 nan 0.000 0.424 31 H N 2.870 121.876 119.070 -0.106 0.000 2.489 31 H HA 0.640 5.196 4.556 0.000 0.000 0.343 31 H C -1.071 174.099 175.328 -0.264 0.000 1.086 31 H CA -0.521 55.386 56.048 -0.235 0.000 1.198 31 H CB 2.581 32.177 29.762 -0.277 0.000 1.490 31 H HN 0.421 nan 8.280 nan 0.000 0.504 32 V N 4.450 124.241 119.914 -0.204 0.000 2.513 32 V HA 0.359 4.480 4.120 0.000 0.000 0.299 32 V C -0.502 175.495 176.094 -0.160 0.000 1.035 32 V CA -0.622 61.661 62.300 -0.029 0.000 0.889 32 V CB 1.040 33.010 31.823 0.245 0.000 0.988 32 V HN 0.486 nan 8.190 nan 0.000 0.440 33 F N 2.597 122.703 119.950 0.261 0.000 2.577 33 F HA 0.718 5.245 4.527 0.001 0.000 0.318 33 F C 0.140 176.119 175.800 0.298 0.000 1.065 33 F CA -0.770 57.411 58.000 0.301 0.000 0.929 33 F CB 1.994 41.134 39.000 0.233 0.000 1.237 33 F HN 0.296 nan 8.300 nan 0.000 0.468 34 R N 1.883 122.610 120.500 0.378 0.000 2.599 34 R HA 0.369 4.710 4.340 0.000 0.000 0.295 34 R C -0.948 175.263 176.300 -0.148 0.000 0.963 34 R CA -0.957 55.065 56.100 -0.129 0.000 0.883 34 R CB 1.836 31.766 30.300 -0.616 0.000 1.171 34 R HN 0.728 nan 8.270 nan 0.000 0.450 35 K N 2.093 122.141 120.400 -0.588 0.000 2.447 35 K HA 0.149 4.469 4.320 0.000 0.000 0.281 35 K C -0.537 175.765 176.600 -0.498 0.000 1.031 35 K CA 0.131 55.871 56.287 -0.911 0.000 1.019 35 K CB 0.822 32.721 32.500 -1.002 0.000 0.918 35 K HN 0.621 nan 8.250 nan 0.000 0.476 36 A N 3.233 125.815 122.820 -0.396 0.000 2.248 36 A HA 0.572 4.892 4.320 0.000 0.000 0.316 36 A C 1.079 178.534 177.584 -0.214 0.000 1.101 36 A CA 0.124 52.022 52.037 -0.231 0.000 0.875 36 A CB 0.793 19.709 19.000 -0.140 0.000 1.207 36 A HN 0.874 nan 8.150 nan 0.000 0.504 37 A N 0.501 123.233 122.820 -0.146 0.000 1.884 37 A HA -0.214 4.106 4.320 0.000 0.000 0.219 37 A C 1.344 178.850 177.584 -0.129 0.000 1.197 37 A CA 2.251 54.213 52.037 -0.124 0.000 0.637 37 A CB -0.822 18.127 19.000 -0.084 0.000 0.827 37 A HN 0.907 nan 8.150 nan 0.000 0.450 38 D N -1.088 119.241 120.400 -0.119 0.000 2.400 38 D HA 0.019 4.660 4.640 0.000 0.000 0.243 38 D C -0.577 175.634 176.300 -0.148 0.000 1.184 38 D CA 0.614 54.548 54.000 -0.110 0.000 0.853 38 D CB -0.660 40.093 40.800 -0.078 0.000 0.944 38 D HN 0.448 nan 8.370 nan 0.000 0.501 39 D N -0.378 119.893 120.400 -0.215 0.000 2.837 39 D HA -0.135 4.505 4.640 0.000 0.000 0.230 39 D C -0.573 175.518 176.300 -0.348 0.000 1.152 39 D CA 0.916 54.736 54.000 -0.300 0.000 0.736 39 D CB -1.665 39.009 40.800 -0.211 0.000 1.084 39 D HN 0.301 nan 8.370 nan 0.000 0.429 40 T N -0.488 113.882 114.554 -0.307 0.000 2.895 40 T HA 0.376 4.727 4.350 0.000 0.000 0.283 40 T C 0.166 174.700 174.700 -0.277 0.000 1.014 40 T CA -0.409 61.556 62.100 -0.226 0.000 1.037 40 T CB 0.929 69.746 68.868 -0.086 0.000 1.006 40 T HN 0.057 nan 8.240 nan 0.000 0.468 41 W N 3.692 124.949 121.300 -0.072 0.000 2.085 41 W HA 0.257 4.917 4.660 0.000 0.000 0.392 41 W C 0.764 177.370 176.519 0.145 0.000 0.862 41 W CA -0.804 56.514 57.345 -0.044 0.000 1.542 41 W CB -0.078 29.224 29.460 -0.265 0.000 1.672 41 W HN 0.658 nan 8.180 nan 0.000 0.309 42 E N 2.948 123.330 120.200 0.303 0.000 2.366 42 E HA 0.157 4.507 4.350 0.000 0.000 0.266 42 E C -2.148 174.716 176.600 0.440 0.000 1.015 42 E CA -2.063 54.520 56.400 0.305 0.000 0.906 42 E CB 0.554 30.352 29.700 0.163 0.000 0.979 42 E HN 0.037 nan 8.360 nan 0.000 0.443 43 P HA -0.100 nan 4.420 nan 0.000 0.265 43 P C -1.051 176.352 177.300 0.172 0.000 1.187 43 P CA 0.210 63.392 63.100 0.136 0.000 0.766 43 P CB 0.249 31.998 31.700 0.082 0.000 0.820 44 F N 2.773 122.683 119.950 -0.066 0.000 2.531 44 F HA 0.597 5.124 4.527 0.000 0.000 0.273 44 F C -0.023 175.768 175.800 -0.016 0.000 0.960 44 F CA 0.613 58.633 58.000 0.032 0.000 1.207 44 F CB 0.374 39.466 39.000 0.154 0.000 1.012 44 F HN 0.417 nan 8.300 nan 0.000 0.738 45 A N -0.174 122.556 122.820 -0.150 0.000 2.597 45 A HA 0.672 4.992 4.320 0.000 0.000 0.292 45 A C -1.027 176.435 177.584 -0.204 0.000 1.057 45 A CA 0.091 51.982 52.037 -0.243 0.000 0.674 45 A CB 0.583 19.392 19.000 -0.319 0.000 1.278 45 A HN 0.697 nan 8.150 nan 0.000 0.416 46 S N -0.746 114.816 115.700 -0.230 0.000 2.636 46 S HA 0.977 5.447 4.470 0.000 0.000 0.268 46 S C -0.185 174.266 174.600 -0.249 0.000 1.159 46 S CA 0.232 58.249 58.200 -0.305 0.000 0.815 46 S CB 0.906 63.795 63.200 -0.518 0.000 1.130 46 S HN 2.797 nan 8.310 nan 0.000 0.471 47 G N 0.171 108.810 108.800 -0.269 0.000 2.325 47 G HA2 0.498 4.458 3.960 0.000 0.000 0.295 47 G HA3 0.498 4.458 3.960 0.000 0.000 0.295 47 G C -2.387 172.409 174.900 -0.173 0.000 1.274 47 G CA -0.839 44.149 45.100 -0.187 0.000 0.857 47 G HN 0.662 nan 8.290 nan 0.000 0.499 48 K N 0.926 121.253 120.400 -0.122 0.000 2.397 48 K HA 0.560 4.880 4.320 0.000 0.000 0.253 48 K C 0.202 176.746 176.600 -0.094 0.000 0.932 48 K CA -0.479 55.749 56.287 -0.099 0.000 0.795 48 K CB 1.928 34.387 32.500 -0.068 0.000 1.159 48 K HN 0.904 nan 8.250 nan 0.000 0.424 49 T N -0.531 113.961 114.554 -0.103 0.000 2.906 49 T HA 0.030 4.381 4.350 0.000 0.000 0.320 49 T C 0.905 175.563 174.700 -0.069 0.000 1.088 49 T CA -0.483 61.553 62.100 -0.106 0.000 1.120 49 T CB 0.628 69.418 68.868 -0.130 0.000 1.000 49 T HN 0.561 nan 8.240 nan 0.000 0.550 50 S N 1.361 117.026 115.700 -0.058 0.000 2.646 50 S HA 0.249 4.719 4.470 0.000 0.000 0.273 50 S C 1.157 175.744 174.600 -0.021 0.000 1.168 50 S CA -0.914 57.270 58.200 -0.026 0.000 1.013 50 S CB 0.458 63.658 63.200 -0.000 0.000 1.098 50 S HN 0.759 nan 8.310 nan 0.000 0.544 51 E N 0.764 120.960 120.200 -0.006 0.000 2.267 51 E HA -0.107 4.243 4.350 0.000 0.000 0.197 51 E C 1.704 178.303 176.600 -0.002 0.000 0.998 51 E CA 1.444 57.843 56.400 -0.001 0.000 0.830 51 E CB -0.313 29.389 29.700 0.003 0.000 0.751 51 E HN 0.763 nan 8.360 nan 0.000 0.491 52 S N -0.980 114.719 115.700 -0.002 0.000 2.634 52 S HA 0.275 4.745 4.470 0.000 0.000 0.221 52 S C 1.405 175.989 174.600 -0.027 0.000 0.952 52 S CA 0.336 58.535 58.200 -0.002 0.000 0.930 52 S CB 0.546 63.758 63.200 0.020 0.000 0.780 52 S HN 0.291 nan 8.310 nan 0.000 0.498 53 G N 0.388 109.159 108.800 -0.048 0.000 2.148 53 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 53 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 53 G C -0.267 174.563 174.900 -0.118 0.000 0.981 53 G CA 0.266 45.314 45.100 -0.087 0.000 0.670 53 G HN 0.613 nan 8.290 nan 0.000 0.528 54 E N -1.067 119.062 120.200 -0.118 0.000 2.221 54 E HA 0.727 5.077 4.350 0.000 0.000 0.268 54 E C -0.903 175.540 176.600 -0.261 0.000 0.933 54 E CA -1.068 55.201 56.400 -0.218 0.000 0.809 54 E CB 2.135 31.693 29.700 -0.235 0.000 1.190 54 E HN 0.220 nan 8.360 nan 0.000 0.406 55 L N 2.915 123.911 121.223 -0.379 0.000 2.404 55 L HA 0.338 4.678 4.340 0.000 0.000 0.272 55 L C -1.383 175.235 176.870 -0.422 0.000 0.980 55 L CA -0.253 54.403 54.840 -0.306 0.000 0.836 55 L CB 0.866 42.806 42.059 -0.198 0.000 1.238 55 L HN 0.578 nan 8.230 nan 0.000 0.408 56 H N 3.070 122.097 119.070 -0.072 0.000 2.754 56 H HA 0.596 5.152 4.556 0.000 0.000 0.352 56 H C 0.619 175.900 175.328 -0.079 0.000 1.213 56 H CA -0.340 55.665 56.048 -0.071 0.000 1.244 56 H CB 1.801 31.528 29.762 -0.057 0.000 1.843 56 H HN 0.766 nan 8.280 nan 0.000 0.587 57 G N 0.571 109.411 108.800 0.067 0.000 2.198 57 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 57 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 57 G C 0.911 175.773 174.900 -0.063 0.000 1.025 57 G CA 0.644 45.740 45.100 -0.007 0.000 0.769 57 G HN 0.501 nan 8.290 nan 0.000 0.507 58 L N -1.235 119.935 121.223 -0.089 0.000 2.072 58 L HA 0.234 4.574 4.340 0.000 0.000 0.205 58 L C 1.746 178.504 176.870 -0.187 0.000 1.079 58 L CA 1.946 56.704 54.840 -0.138 0.000 0.752 58 L CB 0.048 42.030 42.059 -0.127 0.000 0.906 58 L HN 0.468 nan 8.230 nan 0.000 0.436 59 T N -2.316 112.150 114.554 -0.146 0.000 2.681 59 T HA 0.429 4.780 4.350 0.000 0.000 0.296 59 T C -0.813 173.864 174.700 -0.039 0.000 1.157 59 T CA -0.247 61.776 62.100 -0.128 0.000 1.025 59 T CB 1.633 70.467 68.868 -0.058 0.000 1.441 59 T HN 0.169 nan 8.240 nan 0.000 0.504 60 T N -1.171 113.404 114.554 0.034 0.000 2.940 60 T HA 0.511 4.861 4.350 0.000 0.000 0.288 60 T C 0.979 175.765 174.700 0.144 0.000 1.045 60 T CA -0.581 61.556 62.100 0.062 0.000 1.018 60 T CB 1.645 70.543 68.868 0.050 0.000 1.151 60 T HN 0.720 nan 8.240 nan 0.000 0.529 61 E N 0.169 120.448 120.200 0.131 0.000 2.110 61 E HA -0.184 4.166 4.350 0.000 0.000 0.193 61 E C 1.719 178.426 176.600 0.178 0.000 0.988 61 E CA 1.234 57.740 56.400 0.177 0.000 0.804 61 E CB -0.009 29.768 29.700 0.128 0.000 0.745 61 E HN 0.758 nan 8.360 nan 0.000 0.458 62 E N 0.183 120.463 120.200 0.133 0.000 2.110 62 E HA -0.215 4.136 4.350 0.000 0.000 0.193 62 E C 1.933 178.626 176.600 0.154 0.000 0.988 62 E CA 1.057 57.526 56.400 0.116 0.000 0.804 62 E CB 0.001 29.749 29.700 0.081 0.000 0.745 62 E HN 0.342 nan 8.360 nan 0.000 0.458 63 E N -0.242 120.082 120.200 0.206 0.000 2.318 63 E HA -0.081 4.269 4.350 0.000 0.000 0.193 63 E C 0.050 176.927 176.600 0.462 0.000 0.998 63 E CA -0.097 56.477 56.400 0.290 0.000 0.859 63 E CB 0.219 30.063 29.700 0.239 0.000 0.812 63 E HN 0.007 nan 8.360 nan 0.000 0.492 64 F N 3.090 123.187 119.950 0.246 0.000 2.541 64 F HA 0.175 4.703 4.527 0.000 0.000 0.351 64 F C -0.097 175.771 175.800 0.112 0.000 1.209 64 F CA -1.088 57.032 58.000 0.200 0.000 1.277 64 F CB -0.062 39.011 39.000 0.123 0.000 1.632 64 F HN -0.234 nan 8.300 nan 0.000 0.619 65 V N 0.907 120.803 119.914 -0.030 0.000 3.170 65 V HA 0.425 4.545 4.120 0.000 0.000 0.309 65 V C 0.419 176.391 176.094 -0.204 0.000 1.071 65 V CA -1.095 61.152 62.300 -0.089 0.000 1.063 65 V CB 0.788 32.609 31.823 -0.005 0.000 1.123 65 V HN 0.485 nan 8.190 nan 0.000 0.464 66 E N 0.879 120.990 120.200 -0.148 0.000 2.467 66 E HA 0.461 4.811 4.350 0.000 0.000 0.264 66 E C 0.363 176.892 176.600 -0.118 0.000 1.020 66 E CA 1.096 57.420 56.400 -0.127 0.000 0.945 66 E CB 0.486 30.141 29.700 -0.075 0.000 0.942 66 E HN 1.264 nan 8.360 nan 0.000 0.449 67 G N 1.078 109.808 108.800 -0.117 0.000 2.337 67 G HA2 0.206 4.166 3.960 0.000 0.000 0.298 67 G HA3 0.206 4.166 3.960 0.000 0.000 0.298 67 G C -1.406 173.324 174.900 -0.283 0.000 1.335 67 G CA -1.085 43.854 45.100 -0.268 0.000 0.875 67 G HN 0.382 nan 8.290 nan 0.000 0.579 68 I N 0.574 120.896 120.570 -0.413 0.000 2.359 68 I HA 0.547 4.717 4.170 0.000 0.000 0.294 68 I C -0.787 175.092 176.117 -0.398 0.000 0.987 68 I CA -0.684 60.457 61.300 -0.265 0.000 1.225 68 I CB 1.396 39.310 38.000 -0.143 0.000 1.366 68 I HN 0.435 nan 8.210 nan 0.000 0.466 69 Y N 4.423 124.536 120.300 -0.312 0.000 2.536 69 Y HA 0.541 5.091 4.550 0.000 0.000 0.347 69 Y C -0.223 175.502 175.900 -0.292 0.000 1.000 69 Y CA -0.984 56.935 58.100 -0.302 0.000 1.051 69 Y CB 1.982 40.009 38.460 -0.722 0.000 1.259 69 Y HN 0.367 nan 8.280 nan 0.000 0.468 70 K N 1.324 121.723 120.400 -0.001 0.000 2.471 70 K HA 0.742 5.062 4.320 0.000 0.000 0.252 70 K C -2.161 174.505 176.600 0.110 0.000 0.938 70 K CA -0.598 55.598 56.287 -0.151 0.000 0.796 70 K CB 1.486 33.532 32.500 -0.757 0.000 1.161 70 K HN 0.511 nan 8.250 nan 0.000 0.425 71 V N 4.056 124.056 119.914 0.144 0.000 2.357 71 V HA 0.269 4.389 4.120 0.000 0.000 0.284 71 V C -0.496 175.636 176.094 0.064 0.000 1.018 71 V CA -0.656 61.735 62.300 0.151 0.000 0.841 71 V CB 1.180 33.117 31.823 0.190 0.000 0.991 71 V HN 0.826 nan 8.190 nan 0.000 0.437 72 E N 5.509 125.752 120.200 0.073 0.000 2.133 72 E HA 0.546 4.896 4.350 0.000 0.000 0.274 72 E C -1.182 175.418 176.600 0.001 0.000 0.930 72 E CA -0.620 55.771 56.400 -0.015 0.000 0.770 72 E CB 1.289 30.988 29.700 -0.001 0.000 1.104 72 E HN 0.661 nan 8.360 nan 0.000 0.403 73 I N 3.968 124.509 120.570 -0.047 0.000 2.330 73 I HA 0.104 4.274 4.170 0.000 0.000 0.289 73 I C -0.146 175.974 176.117 0.005 0.000 1.001 73 I CA -0.732 60.536 61.300 -0.052 0.000 1.193 73 I CB 1.340 39.259 38.000 -0.134 0.000 1.345 73 I HN 0.525 nan 8.210 nan 0.000 0.461 74 D N 5.088 125.516 120.400 0.048 0.000 2.545 74 D HA -0.006 4.634 4.640 0.000 0.000 0.227 74 D C 1.462 177.796 176.300 0.058 0.000 1.150 74 D CA -0.056 54.006 54.000 0.104 0.000 1.046 74 D CB 0.533 41.410 40.800 0.129 0.000 1.098 74 D HN 0.668 nan 8.370 nan 0.000 0.502 75 T N -0.217 114.372 114.554 0.057 0.000 2.951 75 T HA -0.130 4.220 4.350 0.000 0.000 0.268 75 T C 1.763 176.569 174.700 0.177 0.000 1.073 75 T CA 0.675 62.805 62.100 0.050 0.000 1.134 75 T CB 0.035 68.976 68.868 0.121 0.000 0.884 75 T HN 0.269 nan 8.240 nan 0.000 0.479 76 K N 1.161 121.670 120.400 0.182 0.000 2.025 76 K HA -0.064 4.256 4.320 0.000 0.000 0.207 76 K C 2.539 179.237 176.600 0.164 0.000 1.049 76 K CA 1.461 57.866 56.287 0.197 0.000 0.933 76 K CB -0.332 32.219 32.500 0.084 0.000 0.714 76 K HN 0.328 nan 8.250 nan 0.000 0.438 77 S N 0.180 115.946 115.700 0.109 0.000 2.382 77 S HA -0.177 4.293 4.470 0.000 0.000 0.228 77 S C 1.570 176.204 174.600 0.056 0.000 1.027 77 S CA 1.254 59.501 58.200 0.078 0.000 0.991 77 S CB -0.478 62.762 63.200 0.068 0.000 0.823 77 S HN 0.411 nan 8.310 nan 0.000 0.469 78 Y N 1.002 121.238 120.300 -0.107 0.000 2.070 78 Y HA -0.224 4.326 4.550 0.000 0.000 0.280 78 Y C 1.923 177.699 175.900 -0.206 0.000 1.148 78 Y CA 1.456 59.409 58.100 -0.244 0.000 1.125 78 Y CB -0.661 37.520 38.460 -0.465 0.000 0.975 78 Y HN 0.285 nan 8.280 nan 0.000 0.492 79 W N 0.674 122.017 121.300 0.072 0.000 2.363 79 W HA -0.162 4.499 4.660 0.000 0.000 0.296 79 W C 2.432 178.919 176.519 -0.054 0.000 1.212 79 W CA 1.277 58.615 57.345 -0.012 0.000 1.260 79 W CB -0.242 29.275 29.460 0.095 0.000 1.131 79 W HN -0.056 nan 8.180 nan 0.000 0.530 80 K N 0.252 120.762 120.400 0.185 0.000 2.063 80 K HA -0.171 4.150 4.320 0.000 0.000 0.208 80 K C 2.273 178.888 176.600 0.024 0.000 1.048 80 K CA 1.600 57.943 56.287 0.094 0.000 0.928 80 K CB -0.632 31.912 32.500 0.073 0.000 0.713 80 K HN 0.118 nan 8.250 nan 0.000 0.442 81 A N 0.996 123.791 122.820 -0.042 0.000 2.019 81 A HA -0.116 4.204 4.320 0.000 0.000 0.219 81 A C 1.889 179.413 177.584 -0.101 0.000 1.164 81 A CA 1.269 53.255 52.037 -0.084 0.000 0.644 81 A CB -0.491 18.430 19.000 -0.132 0.000 0.805 81 A HN 0.200 nan 8.150 nan 0.000 0.449 82 L N -1.221 119.927 121.223 -0.124 0.000 2.591 82 L HA 0.220 4.560 4.340 0.000 0.000 0.228 82 L C 1.496 178.389 176.870 0.038 0.000 1.133 82 L CA 0.407 55.215 54.840 -0.053 0.000 0.880 82 L CB -0.297 41.734 42.059 -0.047 0.000 1.033 82 L HN 0.530 nan 8.230 nan 0.000 0.450 83 G N 1.490 110.321 108.800 0.052 0.000 2.225 83 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 83 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 83 G C -0.091 174.859 174.900 0.083 0.000 1.060 83 G CA -0.024 45.112 45.100 0.060 0.000 0.833 83 G HN 0.328 nan 8.290 nan 0.000 0.498 84 I N 0.737 121.388 120.570 0.134 0.000 2.418 84 I HA 0.376 4.547 4.170 0.000 0.000 0.287 84 I C 0.715 176.888 176.117 0.094 0.000 1.008 84 I CA -0.779 60.583 61.300 0.102 0.000 1.104 84 I CB 2.019 40.084 38.000 0.108 0.000 1.264 84 I HN 0.151 nan 8.210 nan 0.000 0.438 85 S N 8.447 124.187 115.700 0.067 0.000 2.509 85 S HA 0.295 4.766 4.470 0.000 0.000 0.287 85 S C -2.194 172.446 174.600 0.065 0.000 1.248 85 S CA -0.708 57.543 58.200 0.086 0.000 1.089 85 S CB 0.120 63.383 63.200 0.105 0.000 0.900 85 S HN 0.400 nan 8.310 nan 0.000 0.496 86 P HA 0.354 nan 4.420 nan 0.000 0.288 86 P C 0.081 177.198 177.300 -0.305 0.000 1.300 86 P CA -0.774 62.241 63.100 -0.141 0.000 0.910 86 P CB 0.970 32.717 31.700 0.078 0.000 1.256 87 F N 0.454 119.940 119.950 -0.774 0.000 2.274 87 F HA 0.156 4.684 4.527 0.000 0.000 0.288 87 F C 0.803 176.302 175.800 -0.501 0.000 1.069 87 F CA 0.867 58.322 58.000 -0.908 0.000 1.343 87 F CB -0.570 37.583 39.000 -1.411 0.000 1.089 87 F HN 0.270 nan 8.300 nan 0.000 0.517 88 H N 0.605 119.584 119.070 -0.152 0.000 2.551 88 H HA 0.178 4.734 4.556 0.000 0.000 0.358 88 H C 1.223 176.436 175.328 -0.192 0.000 1.151 88 H CA -0.068 55.884 56.048 -0.159 0.000 1.374 88 H CB 0.684 30.535 29.762 0.148 0.000 1.473 88 H HN 0.066 nan 8.280 nan 0.000 0.574 89 E N 1.401 121.486 120.200 -0.193 0.000 2.072 89 E HA -0.056 4.294 4.350 0.000 0.000 0.190 89 E C 0.191 176.561 176.600 -0.382 0.000 0.982 89 E CA 1.190 57.351 56.400 -0.398 0.000 0.803 89 E CB 0.161 29.442 29.700 -0.698 0.000 0.755 89 E HN 0.744 nan 8.360 nan 0.000 0.453 90 H N -2.896 116.204 119.070 0.049 0.000 2.950 90 H HA 0.644 5.200 4.556 0.000 0.000 0.307 90 H C -1.187 174.062 175.328 -0.132 0.000 1.403 90 H CA -0.871 55.163 56.048 -0.022 0.000 1.145 90 H CB 0.981 30.725 29.762 -0.030 0.000 1.844 90 H HN 0.003 nan 8.280 nan 0.000 0.515 91 A N 0.912 123.637 122.820 -0.158 0.000 2.305 91 A HA 0.507 4.827 4.320 0.000 0.000 0.322 91 A C -0.416 177.022 177.584 -0.243 0.000 1.187 91 A CA -0.504 51.160 52.037 -0.623 0.000 0.825 91 A CB 0.994 19.272 19.000 -1.203 0.000 1.164 91 A HN 0.670 nan 8.150 nan 0.000 0.498 92 E N 0.667 120.806 120.200 -0.102 0.000 2.248 92 E HA 0.568 4.918 4.350 0.000 0.000 0.267 92 E C -1.630 174.997 176.600 0.045 0.000 0.877 92 E CA -0.528 55.853 56.400 -0.033 0.000 0.759 92 E CB 2.382 32.064 29.700 -0.029 0.000 1.182 92 E HN 0.387 nan 8.360 nan 0.000 0.418 93 V N 3.664 123.615 119.914 0.061 0.000 2.443 93 V HA 0.387 4.507 4.120 0.000 0.000 0.293 93 V C -0.755 175.475 176.094 0.227 0.000 1.021 93 V CA -0.795 61.602 62.300 0.161 0.000 0.848 93 V CB 1.594 33.517 31.823 0.167 0.000 0.998 93 V HN 0.407 nan 8.190 nan 0.000 0.424 94 V N 6.485 126.527 119.914 0.213 0.000 2.495 94 V HA 0.769 4.889 4.120 0.000 0.000 0.298 94 V C -0.554 175.715 176.094 0.291 0.000 1.031 94 V CA -0.539 61.852 62.300 0.151 0.000 0.871 94 V CB 1.424 33.282 31.823 0.058 0.000 0.988 94 V HN 0.848 nan 8.190 nan 0.000 0.432 95 F N 1.049 121.093 119.950 0.158 0.000 2.713 95 F HA 0.752 5.280 4.527 0.000 0.000 0.311 95 F C -0.609 175.287 175.800 0.161 0.000 1.141 95 F CA -0.809 57.276 58.000 0.141 0.000 0.939 95 F CB 1.556 40.629 39.000 0.123 0.000 1.325 95 F HN 0.234 nan 8.300 nan 0.000 0.453 96 T N 2.197 116.899 114.554 0.247 0.000 2.767 96 T HA 0.703 5.053 4.350 0.000 0.000 0.284 96 T C -0.101 174.731 174.700 0.221 0.000 0.973 96 T CA -0.255 61.922 62.100 0.129 0.000 0.996 96 T CB 1.173 70.093 68.868 0.087 0.000 0.927 96 T HN 0.910 nan 8.240 nan 0.000 0.456 97 A N 3.770 126.641 122.820 0.085 0.000 2.366 97 A HA 0.573 4.893 4.320 0.000 0.000 0.272 97 A C 0.257 177.816 177.584 -0.041 0.000 1.135 97 A CA -0.514 51.464 52.037 -0.098 0.000 0.804 97 A CB 0.023 18.679 19.000 -0.574 0.000 1.064 97 A HN 0.681 nan 8.150 nan 0.000 0.499 98 N N 1.606 120.347 118.700 0.067 0.000 2.448 98 N HA 0.262 5.002 4.740 0.000 0.000 0.279 98 N C -1.540 174.035 175.510 0.110 0.000 1.025 98 N CA -0.490 52.611 53.050 0.084 0.000 0.898 98 N CB 1.515 40.072 38.487 0.117 0.000 1.303 98 N HN 0.439 nan 8.380 nan 0.000 0.495 99 D N 1.452 121.883 120.400 0.052 0.000 2.845 99 D HA 0.158 4.798 4.640 0.000 0.000 0.235 99 D C -0.600 175.739 176.300 0.064 0.000 1.158 99 D CA 0.266 54.300 54.000 0.057 0.000 0.990 99 D CB -0.221 40.592 40.800 0.021 0.000 1.094 99 D HN 0.248 nan 8.370 nan 0.000 0.486 100 S N 0.691 116.441 115.700 0.084 0.000 2.543 100 S HA 0.576 5.046 4.470 0.000 0.000 0.299 100 S C 0.940 175.572 174.600 0.054 0.000 1.125 100 S CA -0.442 57.794 58.200 0.060 0.000 1.098 100 S CB 0.990 64.225 63.200 0.058 0.000 1.063 100 S HN 0.573 nan 8.310 nan 0.000 0.493 101 G N 4.802 113.630 108.800 0.046 0.000 2.601 101 G HA2 -0.212 3.748 3.960 0.000 0.000 0.261 101 G HA3 -0.212 3.748 3.960 0.000 0.000 0.261 101 G C -3.000 171.931 174.900 0.051 0.000 1.289 101 G CA -1.036 44.088 45.100 0.040 0.000 0.920 101 G HN 0.501 nan 8.290 nan 0.000 0.571 102 P HA 0.517 nan 4.420 nan 0.000 0.282 102 P C -0.185 177.132 177.300 0.029 0.000 1.274 102 P CA 0.317 63.441 63.100 0.041 0.000 0.770 102 P CB 0.687 32.401 31.700 0.024 0.000 0.867 103 R N 3.099 123.636 120.500 0.061 0.000 2.548 103 R HA 0.469 4.809 4.340 0.000 0.000 0.280 103 R C -0.605 175.728 176.300 0.054 0.000 1.061 103 R CA -0.964 55.130 56.100 -0.010 0.000 0.915 103 R CB 2.220 32.520 30.300 -0.001 0.000 1.210 103 R HN 0.304 nan 8.270 nan 0.000 0.442 104 R N 2.162 122.604 120.500 -0.097 0.000 2.589 104 R HA 0.427 4.767 4.340 0.000 0.000 0.293 104 R C -1.010 175.204 176.300 -0.143 0.000 0.963 104 R CA -0.850 55.262 56.100 0.020 0.000 0.905 104 R CB 0.908 31.206 30.300 -0.003 0.000 1.144 104 R HN 0.490 nan 8.270 nan 0.000 0.459 105 Y N -0.169 120.124 120.300 -0.012 0.000 2.341 105 Y HA 0.361 4.912 4.550 0.000 0.000 0.338 105 Y C 0.265 176.095 175.900 -0.116 0.000 0.965 105 Y CA -0.584 57.474 58.100 -0.070 0.000 1.108 105 Y CB 2.118 40.531 38.460 -0.077 0.000 1.180 105 Y HN 0.339 nan 8.280 nan 0.000 0.458 106 T N 5.202 119.750 114.554 -0.010 0.000 2.758 106 T HA 0.476 4.826 4.350 0.000 0.000 0.285 106 T C -0.353 174.305 174.700 -0.071 0.000 0.981 106 T CA -0.516 61.556 62.100 -0.046 0.000 0.965 106 T CB 0.455 69.295 68.868 -0.047 0.000 0.927 106 T HN 0.249 nan 8.240 nan 0.000 0.448 107 I N 3.429 123.945 120.570 -0.090 0.000 2.312 107 I HA 0.519 4.690 4.170 0.000 0.000 0.290 107 I C 0.496 176.571 176.117 -0.070 0.000 1.008 107 I CA -0.962 60.281 61.300 -0.095 0.000 1.226 107 I CB 0.370 38.312 38.000 -0.097 0.000 1.371 107 I HN 0.658 nan 8.210 nan 0.000 0.468 108 A N 5.717 128.506 122.820 -0.051 0.000 2.324 108 A HA 0.924 5.244 4.320 0.000 0.000 0.330 108 A C -0.311 177.262 177.584 -0.019 0.000 1.165 108 A CA -0.471 51.541 52.037 -0.041 0.000 0.813 108 A CB 1.346 20.329 19.000 -0.029 0.000 1.197 108 A HN 0.806 nan 8.150 nan 0.000 0.484 109 A N 1.345 124.149 122.820 -0.027 0.000 2.414 109 A HA 0.698 5.018 4.320 0.000 0.000 0.306 109 A C -1.422 176.170 177.584 0.013 0.000 1.054 109 A CA -0.424 51.615 52.037 0.004 0.000 0.724 109 A CB 1.312 20.284 19.000 -0.046 0.000 1.267 109 A HN 1.577 nan 8.150 nan 0.000 0.418 110 L N 2.802 124.072 121.223 0.079 0.000 2.349 110 L HA 0.690 5.030 4.340 0.000 0.000 0.278 110 L C -1.355 175.624 176.870 0.182 0.000 0.996 110 L CA -0.249 54.649 54.840 0.096 0.000 0.825 110 L CB 1.071 43.185 42.059 0.092 0.000 1.243 110 L HN 0.623 nan 8.230 nan 0.000 0.412 111 L N 4.262 125.613 121.223 0.212 0.000 2.329 111 L HA 0.708 5.048 4.340 0.000 0.000 0.279 111 L C -0.068 177.156 176.870 0.591 0.000 1.014 111 L CA -0.389 54.693 54.840 0.402 0.000 0.814 111 L CB 1.777 44.013 42.059 0.296 0.000 1.257 111 L HN 0.628 nan 8.230 nan 0.000 0.424 112 S N 1.897 117.913 115.700 0.526 0.000 2.667 112 S HA 0.470 4.940 4.470 0.000 0.000 0.292 112 S C -2.082 172.488 174.600 -0.049 0.000 1.126 112 S CA -0.979 57.371 58.200 0.250 0.000 0.881 112 S CB 2.408 65.687 63.200 0.131 0.000 1.132 112 S HN 0.355 nan 8.310 nan 0.000 0.492 113 P HA -0.014 nan 4.420 nan 0.000 0.217 113 P C 0.060 177.278 177.300 -0.137 0.000 1.150 113 P CA 1.300 63.966 63.100 -0.723 0.000 0.832 113 P CB 0.077 31.466 31.700 -0.517 0.000 0.787 114 Y N -1.961 118.300 120.300 -0.065 0.000 2.636 114 Y HA 0.463 5.013 4.550 0.000 0.000 0.260 114 Y C 0.643 176.624 175.900 0.136 0.000 1.177 114 Y CA -0.122 57.984 58.100 0.010 0.000 1.209 114 Y CB 0.499 38.878 38.460 -0.134 0.000 1.166 114 Y HN -0.182 nan 8.280 nan 0.000 0.531 115 S N -0.020 115.882 115.700 0.336 0.000 2.547 115 S HA 0.669 5.139 4.470 0.000 0.000 0.270 115 S C -1.876 172.880 174.600 0.260 0.000 1.150 115 S CA -0.499 57.849 58.200 0.247 0.000 0.850 115 S CB 0.902 64.172 63.200 0.116 0.000 1.118 115 S HN 0.173 nan 8.310 nan 0.000 0.461 116 Y N 0.024 120.368 120.300 0.072 0.000 2.581 116 Y HA 0.809 5.359 4.550 0.000 0.000 0.337 116 Y C -0.736 175.178 175.900 0.023 0.000 1.108 116 Y CA -0.900 57.228 58.100 0.047 0.000 1.033 116 Y CB 0.948 39.410 38.460 0.004 0.000 1.318 116 Y HN 0.627 nan 8.280 nan 0.000 0.459 117 S N 1.116 116.925 115.700 0.181 0.000 2.513 117 S HA 0.792 5.262 4.470 0.000 0.000 0.299 117 S C -0.974 173.751 174.600 0.208 0.000 1.087 117 S CA -0.450 57.821 58.200 0.119 0.000 1.012 117 S CB 1.945 65.178 63.200 0.054 0.000 1.044 117 S HN 1.070 nan 8.310 nan 0.000 0.485 118 T N 1.548 116.204 114.554 0.171 0.000 2.893 118 T HA 0.750 5.100 4.350 0.000 0.000 0.291 118 T C -1.103 173.635 174.700 0.063 0.000 1.028 118 T CA -0.236 61.938 62.100 0.123 0.000 0.995 118 T CB 1.570 70.529 68.868 0.151 0.000 1.051 118 T HN 0.824 nan 8.240 nan 0.000 0.470 119 T N 2.526 117.097 114.554 0.029 0.000 2.909 119 T HA 0.753 5.103 4.350 0.000 0.000 0.299 119 T C -0.958 173.728 174.700 -0.023 0.000 1.073 119 T CA -0.687 61.417 62.100 0.007 0.000 0.999 119 T CB 1.627 70.497 68.868 0.004 0.000 1.098 119 T HN 0.835 nan 8.240 nan 0.000 0.477 120 A N 1.954 124.754 122.820 -0.034 0.000 2.288 120 A HA 0.739 5.059 4.320 0.000 0.000 0.320 120 A C -0.555 176.996 177.584 -0.055 0.000 1.217 120 A CA -0.613 51.386 52.037 -0.064 0.000 0.840 120 A CB 0.602 19.553 19.000 -0.082 0.000 1.179 120 A HN 0.675 nan 8.150 nan 0.000 0.504 121 V N 3.715 123.589 119.914 -0.068 0.000 2.334 121 V HA 0.407 4.528 4.120 0.000 0.000 0.281 121 V C -0.450 175.564 176.094 -0.133 0.000 1.016 121 V CA -0.427 61.826 62.300 -0.078 0.000 0.832 121 V CB 1.233 33.020 31.823 -0.059 0.000 0.999 121 V HN 0.610 nan 8.190 nan 0.000 0.439 122 V N 4.689 124.496 119.914 -0.178 0.000 2.407 122 V HA 0.676 4.796 4.120 0.000 0.000 0.291 122 V C 0.238 176.182 176.094 -0.250 0.000 1.018 122 V CA -0.316 61.773 62.300 -0.351 0.000 0.842 122 V CB 1.774 33.328 31.823 -0.448 0.000 0.996 122 V HN 0.994 nan 8.190 nan 0.000 0.426 123 T N 1.186 115.599 114.554 -0.235 0.000 2.916 123 T HA 0.707 5.057 4.350 0.000 0.000 0.292 123 T C -0.502 174.129 174.700 -0.114 0.000 1.064 123 T CA -0.917 61.101 62.100 -0.135 0.000 1.011 123 T CB 2.332 71.147 68.868 -0.088 0.000 1.152 123 T HN 0.652 nan 8.240 nan 0.000 0.510 124 N N 0.000 118.660 118.700 -0.067 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667